Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex

Dege N., Özge Ö., Avcı D., Başoğlu A., Sönmez F., Yaman M., ...Daha Fazla

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, cilt.262, 2021 (SCI-Expanded, Scopus) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 262
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.saa.2021.120072
  • Dergi Adı: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, BIOSIS, CAB Abstracts, Chemical Abstracts Core, Chimica, Compendex, EMBASE, INSPEC, MEDLINE, Veterinary Science Database
  • Anahtar Kelimeler: 6-Chloropicolinic acid, Zn(II) complex, DFT/M06-L and omega B97XD, NLO, Optical parameters, Concentration, XRD, FT-IR, and UV-Vis, DENSITY-FUNCTIONAL THEORY, ELECTRONIC-STRUCTURE, AB-INITIO, COPPER(II) COMPLEXES, SPECTROSCOPIC PROPERTIES, 3-METHYLPICOLINIC ACID, PICOLINIC-ACID, FT-IR, 2ND, SPECTRA
  • Bezmiâlem Vakıf Üniversitesi Adresli: Evet

Özet

© 2021 Elsevier B.V.A novel Zn(II) complex of 6-ClpicH and picH was synthesized and its structure was determined by XRD technique. The detailed experimental optical susceptibility and band gap, refractive index, linear polarizability, optical and electrical conductivity parameters in various concentrations were investigated by means of the UV–Vis spectroscopic data. The optical band gap, refractive index (n), linear optical susceptibility (χ(1)), third-order nonlinear optical susceptibility (χ(3)), second- and third-order nonlinear optical (β and γ) parameters were examined by using DFT/M06-L and ωB97XD/6–311++G(d,p) levels. The IC50 value of Zn(II) complex against α-glucosidase was also obtained at 0.44 mM. The experimental band gap of the Zn(II) complex at 13, 33, 44 and 94 µM concentrations in ethanol were found to be 4.38, 4.37, 4.35 and 4.28 eV, respectively. The third-order NLO susceptibility χ(3) parameter at 94 µM concentration corresponding to the photon energies of 4.6 and 5.7 eV in the UV–Vis region were observed at 206.6 × 10-13 and 294.3 × 10-13 esu, respectively. Besides, the theoretical χ(3) values were obtained at 50.58 × 10−13 and 20.37 × 10−13 esu by using M06-L level. These results indicate that Zn(II) complex could be an effective third-order NLO candidate material. In brief, the detailed theoretical and experimental structural, spectral and optical properties of the Zn(II) complex were presented comparatively.